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BUG: Fix the anchor.kind = "mean"
keyword being broken
#252
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Codecov Report
@@ Coverage Diff @@
## master #252 +/- ##
==========================================
+ Coverage 68.21% 68.41% +0.20%
==========================================
Files 51 51
Lines 4241 4227 -14
Branches 791 788 -3
==========================================
- Hits 2893 2892 -1
+ Misses 1176 1161 -15
- Partials 172 174 +2
Continue to review full report at Codecov.
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Mm, a bit confused about the (unrelated) failing tests here. Will investigate further.
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…chors The PLAMS `to_rdmol` function (or a dependency thereof) seems to insert a `{"mro: {}}` dict into a field used by CAT, causing issues down the line. Avoid the issue by using `.get` instead of `__getitem__`.
The coordinates need updating; the optimum has been altered by an (unknown) upstream dependency
Eh, the |
cc @juliette1996
The
anchor.kind = "mean"
keyword would previously put the ligand in the correct translation and rotation, but would fail to use this information when actually combining the core and ligands into a single quantum dot.Examples
An example of a superimposed core and it's QD, both carboxyl oxygens being used as
![mean](https://user-images.githubusercontent.com/43369155/170690293-19ee5406-7a1f-4af8-b1fa-df0cca07f50e.png)
mean
anchor: